N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide

• ChemBase ID: 500543
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(Cc2c(ccc(c2)C)C)CC(CNC(=O)c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C21H26N2O2/c1-15-3-4-16(2)19(11-15)14-23-10-9-17(13-23)12-22-21(25)18-5-7-20(24)8-6-18/h3-8,11,17,24H,9-10,12-14H2,1-2H3,(H,22,25)
• InChIKey: WRWWIVFWXQKMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide
• IUPAC Traditional name: N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide
• Synonyms: N-{[1-(2,5-dimethylbenzyl)pyrrolidin-3-yl]methyl}-4-hydroxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.402345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26807368
• LogD (pH = 7.4): 1.6870775
• Log P: 2.5258865
• Molar Refractivity: 102.2783 cm^3
• Polarizability: 38.737564 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.28
• LOG S: -3.89
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5